Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability

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Authors: Oliver Laufkötter, Noé Sturm, Jürgen Bajorath, Hongming Chen, Ola Engkvist

Journal title: Journal of Cheminformatics

Journal number: 11/1

Journal publisher: Chemistry Central

Published year: 2019

DOI identifier: 10.1186/s13321-019-0376-1

ISSN: 1758-2946